2-Aminobenzaldehyde

Details

• Internal ID: 03652930-dd35-4b43-8384-1986811cfc78
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 2-aminobenzaldehyde
• SMILES (Canonical): C1=CC=C(C(=C1)C=O)N
• SMILES (Isomeric): C1=CC=C(C(=C1)C=O)N
• InChI: InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2
• InChI Key: FXWFZIRWWNPPOV-UHFFFAOYSA-N
• Popularity: 660 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₇NO
• Molecular Weight: 121.14 g/mol
• Exact Mass: 121.052763847 g/mol
• Topological Polar Surface Area (TPSA): 43.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 529-23-7
• o-Aminobenzaldehyde
• Anthranilaldehyde
• Benzaldehyde, 2-amino-
• 2-amino-benzaldehyde
• O-amino benzaldehyde
• MFCD00007709
• EG769PG2AX
• aminobenzaldehyde
• 2-Formylaniline
• anthranil aldehyde
• EINECS 208-454-3
• m-Amino benzaldehyde
• Ortho aminobenzaldehyde
• AI3-52264
• UNII-EG769PG2AX
• 2-ABA
• SCHEMBL25505
• 2-Aminobenzaldehyde, >=98%
• ghl.PD_Mitscher_leg0.1278
• DTXSID6060183
• SCHEMBL14562109
• FXWFZIRWWNPPOV-UHFFFAOYSA-
• AMY4000
• BCP07330
• AKOS006221234
• CS-W007486
• GS-3280
• SY024955
• FT-0601048
• EN300-118143
• 10.14272/FXWFZIRWWNPPOV-UHFFFAOYSA-N.1
• doi:10.14272/FXWFZIRWWNPPOV-UHFFFAOYSA-N.1
• J-508021
• Q21099244
• 2-Formylaniline, Anthranilaldehyde, o-Aminobenzaldehyde
• Z3034936011
• InChI=1/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9674	96.74%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4559	45.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8884	88.84%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9619	96.19%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9691	96.91%
CYP3A4 substrate	-	0.8020	80.20%
CYP2C9 substrate	-	0.5753	57.53%
CYP2D6 substrate	-	0.7486	74.86%
CYP3A4 inhibition	-	0.9719	97.19%
CYP2C9 inhibition	-	0.7302	73.02%
CYP2C19 inhibition	-	0.7458	74.58%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	+	0.7398	73.98%
CYP2C8 inhibition	-	0.9516	95.16%
CYP inhibitory promiscuity	-	0.8290	82.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.7361	73.61%
Eye corrosion	+	0.7059	70.59%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.5582	55.82%
Skin corrosion	-	0.9560	95.60%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8853	88.53%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.7279	72.79%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7570	75.70%
Acute Oral Toxicity (c)	III	0.7764	77.64%
Estrogen receptor binding	-	0.9452	94.52%
Androgen receptor binding	-	0.6025	60.25%
Thyroid receptor binding	-	0.7532	75.32%
Glucocorticoid receptor binding	-	0.8828	88.28%
Aromatase binding	-	0.8308	83.08%
PPAR gamma	-	0.8288	82.88%
Honey bee toxicity	-	0.8755	87.55%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.6947	69.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.22%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.17%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.41%	86.33%

Plants that contains it

• Brassica napus
• Philadelphus coronarius

Cross-Links

• PubChem: 68255
• LOTUS: LTS0246832
• wikiData: Q21099244